1-chloro-5-(7-phenylheptylsulfonyl)naphthalene

C23H25ClO2S — CID 58460111

IUPAC1-chloro-5-(7-phenylheptylsulfonyl)naphthalene
SMILESO=S(=O)(CCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H25ClO2S/c24-22-16-9-15-21-20(22)14-10-17-23(21)27(25,26)18-8-3-1-2-5-11-19-12-6-4-7-13-19/h4,6-7,9-10,12-17H,1-3,5,8,11,18H2
InChIKeyKGNKSRACSDKKEA-UHFFFAOYSA-N
MW400.97 g/mol
LogP6.46
Rot. Bonds9

About 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene

1-chloro-5-(7-phenylheptylsulfonyl)naphthalene (PubChem CID 58460111) has the molecular formula C23H25ClO2S and a molecular weight of 400.97 g/mol. Its IUPAC name is 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene.

Molecular Properties

Compound Name1-chloro-5-(7-phenylheptylsulfonyl)naphthalene
PubChem CID58460111
Molecular FormulaC23H25ClO2S
Molecular Weight400.97 g/mol
Exact Mass400.13
IUPAC Name1-chloro-5-(7-phenylheptylsulfonyl)naphthalene
SMILESO=S(=O)(CCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12
InChIInChI=1S/C23H25ClO2S/c24-22-16-9-15-21-20(22)14-10-17-23(21)27(25,26)18-8-3-1-2-5-11-19-12-6-4-7-13-19/h4,6-7,9-10,12-17H,1-3,5,8,11,18H2
InChIKeyKGNKSRACSDKKEA-UHFFFAOYSA-N
XLogP6.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.97
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene?
The IUPAC name of 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene (CID 58460111) is 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene.
What is the SMILES notation for 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene?
The canonical SMILES for 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene is O=S(=O)(CCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12.
What is the InChIKey of 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene?
The InChIKey is KGNKSRACSDKKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO2S/c24-22-16-9-15-21-20(22)14-10-17-23(21)27(25,26)18-8-3-1-2-5-11-19-12-6-4-7-13-19/h4,6-7,9-10,12-17H,1-3,5,8,11,18H2.
What are the key properties of 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene?
1-chloro-5-(7-phenylheptylsulfonyl)naphthalene has a molecular weight of 400.97 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(7-phenylheptylsulfonyl)naphthalene is sourced from PubChem (CID 58460111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).